2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester, (2E)-
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![2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester, (2E)- structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/5d96f502345e48f1b605f3e62729ddb6.png "2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester, (2E)-")
2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester, (2E)-
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CAS No:
13323-48-3
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Formula:
C20H26O6
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Chemical Name:
2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester, (2E)-
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Synonyms:
2-Butenoic acid,2-methyl-,(1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester,(2E)-;Germacra-4,11(13)-dien-12-oic acid,1β,10-epoxy-3β,6α,8β-trihydroxy-,12,6-lactone,8-(2-methylcrotonate),(E,E)-;Heliangin;2-Butenoic acid,2-methyl-,1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylene-7-oxooxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester,[1aR-[1aR*,3S*,4E,5aR*,8aR*,9R*(E),10aR*]]-;2-Butenoic acid,2-methyl-,(1aR,3S,4E,5aR,8aR,9R,10aR)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylene-7-oxooxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester,(2E)-;Oxireno[5,6]cyclodeca[1,2-b]furan,2-butenoic acid deriv.;Heliangine;(E,E)-Leptocarpin;7727-78-8;10098-43-8
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CAS No:
Description
ChEBI: A sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinom cells.
2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester, (2E)- Basic Attributes
362.4
362.42
DTXSID10433966
Characteristics
85.36000
1.88
1.22±0.1 g/cm3(Predicted)
213-215 °C
539.6±50.0 °C(Predicted)
188.9±23.6 °C
1.551
Computed Properties
Molecular Weight:362.4
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:3
Exact Mass:362.17293854
Monoisotopic Mass:362.17293854
Topological Polar Surface Area:85.4
Heavy Atom Count:26
Complexity:705
Undefined Atom Stereocenter Count:6
Undefined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno[5,6]cyclodeca[1,2-b]furan-3-yl ester, (2E)-
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